Chlorine in PDB 4icy: Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae

The structure of Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae, PDB code: 4icy was solved by P.Kallio, P.Patrikainen, G.Belogurov, P.Mantsala, K.Yang, J.Niemi, M.Metsa-Ketela, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.50 / 2.40
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.970, 171.040, 212.880, 90.00, 90.00, 90.00
R / Rfree (%)	19.8 / 25.9

The binding sites of Chlorine atom in the Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae (pdb code 4icy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae, PDB code: 4icy:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:55.5 occ:0.50 N A:GLU402 3.1 62.1 1.0 CB A:ARG401 3.6 73.2 1.0 O A:GLU402 3.6 62.1 1.0 CA A:ARG401 3.7 71.2 1.0 C A:ARG401 3.9 66.9 1.0 CB A:GLU402 3.9 64.5 1.0 CA A:GLU402 3.9 61.3 1.0 C A:GLU402 4.2 60.6 1.0 CG A:GLU402 4.6 68.3 1.0 CG A:ARG401 4.8 75.8 1.0 O A:THR400 4.8 72.7 1.0 N A:ARG401 5.0 72.9 1.0

Chlorine binding site 2 out of 2 in the Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:54.4 occ:1.00 N A:GLY287 2.9 37.1 1.0 N A:GLN286 3.1 42.5 1.0 O A:HOH609 3.2 48.3 1.0 CE1 A:HIS280 3.4 38.9 1.0 C10 A:FAD501 3.5 41.9 1.0 N1 A:FAD501 3.6 41.7 1.0 CA A:PRO282 3.6 60.0 1.0 CA A:GLY287 3.8 38.2 1.0 N10 A:FAD501 3.8 42.0 1.0 C A:GLN286 3.8 38.3 1.0 CA A:GLN286 3.9 41.3 1.0 C4X A:FAD501 3.9 43.1 1.0 C A:PRO282 4.0 58.7 1.0 N A:ALA283 4.0 60.2 1.0 C A:GLY285 4.1 47.3 1.0 C2 A:FAD501 4.1 42.4 1.0 CB A:PRO282 4.1 62.2 1.0 CA A:GLY285 4.2 49.0 1.0 C1' A:FAD501 4.3 40.7 1.0 CB A:GLN286 4.3 44.6 1.0 ND1 A:HIS280 4.3 40.0 1.0 N A:GLY285 4.4 54.2 1.0 C4 A:FAD501 4.4 46.5 1.0 NE2 A:HIS280 4.4 40.0 1.0 C9A A:FAD501 4.4 43.1 1.0 N3 A:FAD501 4.4 42.7 1.0 N5 A:FAD501 4.5 42.1 1.0 O A:ALA283 4.6 56.6 1.0 O A:LEU281 4.7 53.5 1.0 O2 A:FAD501 4.7 44.5 1.0 O A:PRO282 4.7 64.2 1.0 C5X A:FAD501 4.7 43.6 1.0 C A:ALA283 4.8 59.0 1.0 N A:PRO282 4.8 58.1 1.0

P.Kallio, P.Patrikainen, G.A.Belogurov, P.Mantsala, K.Yang, J.Niemi, M.Metsa-Ketela. Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants For C-12B Hydroxylation and Substrate Inhibition in Pgae. Biochemistry V. 52 4507 2013.
ISSN: ISSN 0006-2960
PubMed: 23731237
DOI: 10.1021/BI400381S